Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive (MMDBc0031156)
Spectrum Details
| MiMe ID: | MMDBc0031156 |
|---|---|
| Compound Name: | N-Acetyl-alpha-neuraminate |
| Derivative IUPAC Name: | (2R,4S,5R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-5-[N-(trimethylsilyl)acetamido]oxane-2-carboxylic acid |
| Derivative SMILES: | CC(=O)N([C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=GGDFZZVIOBHCTK-KXEMTNKZSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive |
| Splash Key: | Not Available |
| Notes: | This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification. |
Spectrum View
Experimental Conditions
| Ionization Mode: | Positive |
|---|---|
| Ionization Energy: | 70 eV |
| Chromatography Type: | Gas Chromatography Column (GC) |
| Instrument Type: | Single quadrupole, spectrum predicted by CFM-ID(EI) |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C11H19NO9 |
| Molecular Weight (Monoisotopic Mass): | 309.106 Da |
| Derivative Type: | TMS_1_7 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)N([C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 745 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available